CID 10397328

3-cyano-5-methoxybenzoic acid

Structural Information

Molecular Formula
C9H7NO3
SMILES
COC1=CC(=CC(=C1)C(=O)O)C#N
InChI
InChI=1S/C9H7NO3/c1-13-8-3-6(5-10)2-7(4-8)9(11)12/h2-4H,1H3,(H,11,12)
InChIKey
AVHOYXTVEGMNSG-UHFFFAOYSA-N
Compound name
3-cyano-5-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

177.04259 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.049866 136.1
[M+Na]+ 200.031808 146.8
[M-H]- 176.035314 138.8
[M+NH4]+ 195.076413 153.8
[M+K]+ 216.005748 144.5
[M+H-H2O]+ 160.039850 124.4
[M+HCOO]- 222.040791 155.6
[M+CH3COO]- 236.056441 190.8
[M+Na-2H]- 198.017256 140.8
[M]+ 177.04204142 132.6
[M]- 177.04313858 132.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe